Related papers: Electronic structure tuning via surface modificati…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…
We performed density-functional calculations to investigate the electronic structure of ZnO/GaN core/shell heterostructured nanowires (NWs) orientating along <0001> direction. The build-in electric filed arising from the charge…
A 20-band sp3d5s* spin-orbit-coupled, semi-empirical, atomistic tight-binding model is used with a semi-classical, ballistic, field-effect-transistor (FET) model, to examine the ON-current variations to size variations of [110] oriented…
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3. To this end, we performed DFT calculations using more…
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon like nanowires, with 1-5 rows of gold atoms in the…
Graphene nanowiggles (GNW) are graphene-based nanostructures obtained by making alternated regular cuts in pristine graphene nanoribbons. GNW were recently synthesized and it was demonstrated that they exhibit tunable electronic and…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…
Full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential has been applied for the study of structural, elastic and electronic properties of the…
The superconducting proximity effect has been the focus of significant research efforts over many years and has recently attracted renewed interest as the basis of topologically non-trivial states in materials with a large spin orbit…
Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
The paper reports on the comparison of the wetting properties of super-hydrophobic silicon nanowires (NWs), using drop impact impalement and electrowetting (EW) experiments. A correlation between the resistance to impalement on both EW and…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Energetics and conductance in jellium modelled nanowires are investigated using the local-density-functional-based shell correction method. In analogy with studies of other finite-size fermion systems, e.g., simple-metal clusters or He-3…
We use relativistic ab-initio methods combined with model Hamiltonian approaches to analyze the normal-phase electronic and structural properties of the recently discovered WP superconductor. Remarkably, the outcomes of such study can be…